(1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,16,19,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,19,24,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-2,5,11,15,19,25,27,28-octamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone

C110H144Cl3N7O28 — CID 157195914

About (1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,16,19,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,19,24,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-2,5,11,15,19,25,27,28-octamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone

(1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,16,19,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,19,24,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-2,5,11,15,19,25,27,28-octamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone (PubChem CID 157195914) has the molecular formula C110H144Cl3N7O28 and a molecular weight of 2118.74 g/mol. Its IUPAC name is (1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,16,19,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,19,24,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-2,5,11,15,19,25,27,28-octamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone.

Molecular Properties

• Compound Name: (1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,16,19,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,19,24,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-2,5,11,15,19,25,27,28-octamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone
• PubChem CID: 157195914
• Molecular Formula: C110H144Cl3N7O28
• Molecular Weight: 2118.74 g/mol
• Exact Mass: 2115.91
• IUPAC Name: (1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,16,19,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,19,24,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-2,5,11,15,19,25,27,28-octamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone
• SMILES: C/C1=C\C=C\[C@@H](C)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@@]2(C)[C@@H]2CC(=O)N(CC(=O)C(C)(O)C(=O)N(C)[C@@H](C)C(=O)O2)c2cc(cc(C)c2Cl)C1.C/C1=C\C=C\[C@@H](C)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@@]2(C)[C@@H]2CC(=O)N(CC(C)C(C)(O)C(=O)C[C@@H](C)C(=O)O2)c2cc(cc(C)c2Cl)C1.C/C1=C\C=C\[C@@H](C)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@@]2(C)[C@@H]2CC(=O)N(CCC(C)(O)C(=O)C[C@@H](C)C(=O)O2)c2cc(cc(C)c2Cl)C1C
• InChI: InChI=1S/2C37H49ClN2O9.C36H46ClN3O10/c1-19-10-9-11-22(4)37(46)17-27(47-34(44)39-37)24(6)32-36(8,49-32)29-16-30(42)40(26-15-25(12-19)13-20(2)31(26)38)18-23(5)35(7,45)28(41)14-21(3)33(43)48-29;1-19-10-9-11-22(4)37(46)18-27(47-34(44)39-37)24(6)32-36(8,49-32)29-17-30(42)40(26-16-25(23(19)5)14-20(2)31(26)38)13-12-35(7,45)28(41)15-21(3)33(43)48-29;1-18-10-9-11-20(3)36(47)16-25(48-33(45)38-36)21(4)30-35(7,50-30)27-15-28(42)40(24-14-23(12-18)13-19(2)29(24)37)17-26(41)34(6,46)32(44)39(8)22(5)31(43)49-27/h9-11,13,15,21-24,27,29,32,45-46H,12,14,16-18H2,1-8H3,(H,39,44);9-11,14,16,21-24,27,29,32,45-46H,12-13,15,17-18H2,1-8H3,(H,39,44);9-11,13-14,20-22,25,27,30,46-47H,12,15-17H2,1-8H3,(H,38,45)/b2*11-9+,19-10+;11-9+,18-10+/t2*21-,22-,23?,24-,27+,29+,32?,35?,36+,37+;20-,21-,22+,25+,27+,30?,34?,35+,36+/m111/s1
• InChIKey: AQGCWRMFEXEJGM-NLSPTDAUSA-N
• XLogP: 13.36
• TPSA: 485.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2118.74
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,16,19,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,19,24,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-2,5,11,15,19,25,27,28-octamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone?

The IUPAC name of (1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,16,19,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,19,24,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-2,5,11,15,19,25,27,28-octamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone (CID 157195914) is (1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,16,19,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,19,24,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-2,5,11,15,19,25,27,28-octamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone.

What is the SMILES notation for (1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,16,19,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,19,24,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-2,5,11,15,19,25,27,28-octamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone?

The canonical SMILES for (1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,16,19,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,19,24,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-2,5,11,15,19,25,27,28-octamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone is C/C1=C\C=C\[C@@H](C)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@@]2(C)[C@@H]2CC(=O)N(CC(=O)C(C)(O)C(=O)N(C)[C@@H](C)C(=O)O2)c2cc(cc(C)c2Cl)C1.C/C1=C\C=C\[C@@H](C)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@@]2(C)[C@@H]2CC(=O)N(CC(C)C(C)(O)C(=O)C[C@@H](C)C(=O)O2)c2cc(cc(C)c2Cl)C1.C/C1=C\C=C\[C@@H](C)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@@]2(C)[C@@H]2CC(=O)N(CCC(C)(O)C(=O)C[C@@H](C)C(=O)O2)c2cc(cc(C)c2Cl)C1C.

What is the InChIKey of (1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,16,19,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,19,24,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-2,5,11,15,19,25,27,28-octamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone?

The InChIKey is AQGCWRMFEXEJGM-NLSPTDAUSA-N. The full InChI is InChI=1S/2C37H49ClN2O9.C36H46ClN3O10/c1-19-10-9-11-22(4)37(46)17-27(47-34(44)39-37)24(6)32-36(8,49-32)29-16-30(42)40(26-15-25(12-19)13-20(2)31(26)38)18-23(5)35(7,45)28(41)14-21(3)33(43)48-29;1-19-10-9-11-22(4)37(46)18-27(47-34(44)39-37)24(6)32-36(8,49-32)29-17-30(42)40(26-16-25(23(19)5)14-20(2)31(26)38)13-12-35(7,45)28(41)15-21(3)33(43)48-29;1-18-10-9-11-20(3)36(47)16-25(48-33(45)38-36)21(4)30-35(7,50-30)27-15-28(42)40(24-14-23(12-18)13-19(2)29(24)37)17-26(41)34(6,46)32(44)39(8)22(5)31(43)49-27/h9-11,13,15,21-24,27,29,32,45-46H,12,14,16-18H2,1-8H3,(H,39,44);9-11,14,16,21-24,27,29,32,45-46H,12-13,15,17-18H2,1-8H3,(H,39,44);9-11,13-14,20-22,25,27,30,46-47H,12,15-17H2,1-8H3,(H,38,45)/b2*11-9+,19-10+;11-9+,18-10+/t2*21-,22-,23?,24-,27+,29+,32?,35?,36+,37+;20-,21-,22+,25+,27+,30?,34?,35+,36+/m111/s1.

What are the key properties of (1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,16,19,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,19,24,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-2,5,11,15,19,25,27,28-octamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone?

(1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,16,19,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,19,24,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-2,5,11,15,19,25,27,28-octamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone has a molecular weight of 2118.74 g/mol, XLogP of 13.36, 0 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,16,19,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28R)-20-chloro-10,25-dihydroxy-2,5,11,15,19,24,25,28-octamethyl-3,7,30-trioxa-9,22-diazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone;(1S,2S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-2,5,11,15,19,25,27,28-octamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone is sourced from PubChem (CID 157195914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).